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PUBCHEM-ZINC01578720

 MMsINC code: MMs02815149
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C1N(CCC)C(=Nc2ncn(c12)-c1ccccc1)C
InChI:   InChI=1/C15H16N4O/c1-3-9-18-11(2)17-14-13(15(18)20)19(10-16-14)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.40807  SlogP: 2.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758575  Sterimol/B1: 2.2763  Sterimol/B2: 2.66226  Sterimol/B3: 4.00676
  Sterimol/B4: 7.56153  Sterimol/L: 13.3836 
 
 Surface and Volume Properties
  Accessible surface: 493.189  Positive charged surface: 314.622  Negative charged surface: 178.567  Volume: 262.625
  Hydrophobic surface: 393.115  Hydrophilic surface: 100.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.